How neocarcerand Octacid4 self-assembles with guests into irreversible noncovalent complexes and what accelerates the assembly

Abstract

Neocarcerand Octacid4 can assemble with small molecule guests at room temperature to produce irreversible noncovalent bimolecular complexes, but the nature of the self-assembly pathway remains poorly understood. Here, the author uses unrestricted, unbiased molecular dynamics simulations to capture 81 distinct Octacid4•guest self-assembly pathways, revealing that interactions at the exterior of Octacid4’s cavity portal are key.